Data-Driven Molecular Design


About us

In our lab we are integrated in multidisciplinary projects centered on two major themes for which we established a network of international and national collaborations, both experimental and theoretical. In fact, we lead teams of geographically distributed researchers with very diverse scientific backgrounds to work at the interface of Computer Science and Structural Biology.

The Group in Numbers


Euros - Funding

CPU hours - HPC funding


20 million CPU hours by PRACE Research Infrastructure within a collaboration with Nicolas Floquet’ Lab

We have been granted 20 million CPU hours by PRACE (Team members) within a collaboration with Floquet’s lab on Molecular Simulation to analyze conformational dynamics, assembly and inhibition of GPCR oligomers. The mission of PRACE (Partnership for Advanced Computing in Europe) is to enable high-impact scientific discovery and engineering research and development across all disciplines

Our paper on IJMS has reached more than 2000 views

Our paper, “A Machine Learning Approach for Hot-Spot Detection at Protein-Protein Interfaces”, by Rita Melo et al., featuring a novel way to spot Hot-Spots using Machine Learning just reached 2000 views. Understanding protein-protein interactions is a key challenge in biochemistry. In this work, published in the International Journal of Molecular Sciences, we described a more

We are editing a Special Issue “GPCR Mechanism and Drug Design” for Molecules

This Special Issue aims to collect new reports and insights from computational and experimental researchers on specific problems of great significance in GPCR signaling. The fundamental concept of “functional selectivity” or “ligand bias”, e.g., the molecular mechanisms for selectivity for different pathways and the design of new drugs targeting these pathways, is of enormous interest

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